(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate

C13H13O7P — CID 134587141

IUPAC(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate
SMILESO=c1oc2cc(O)c(OP(=O)(O)O)cc2c2c1CCCC2
InChIInChI=1S/C13H13O7P/c14-10-6-11-9(5-12(10)20-21(16,17)18)7-3-1-2-4-8(7)13(15)19-11/h5-6,14H,1-4H2,(H2,16,17,18)
InChIKeyIELSDHMAMDERQZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.85
Rot. Bonds2

About (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate

(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate (PubChem CID 134587141) has the molecular formula C13H13O7P and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate
PubChem CID134587141
Molecular FormulaC13H13O7P
Molecular Weight312.21 g/mol
Exact Mass312.04
IUPAC Name(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate
SMILESO=c1oc2cc(O)c(OP(=O)(O)O)cc2c2c1CCCC2
InChIInChI=1S/C13H13O7P/c14-10-6-11-9(5-12(10)20-21(16,17)18)7-3-1-2-4-8(7)13(15)19-11/h5-6,14H,1-4H2,(H2,16,17,18)
InChIKeyIELSDHMAMDERQZ-UHFFFAOYSA-N
XLogP1.85
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate?
The IUPAC name of (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate (CID 134587141) is (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate.
What is the SMILES notation for (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate?
The canonical SMILES for (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate is O=c1oc2cc(O)c(OP(=O)(O)O)cc2c2c1CCCC2.
What is the InChIKey of (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate?
The InChIKey is IELSDHMAMDERQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O7P/c14-10-6-11-9(5-12(10)20-21(16,17)18)7-3-1-2-4-8(7)13(15)19-11/h5-6,14H,1-4H2,(H2,16,17,18).
What are the key properties of (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate?
(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate has a molecular weight of 312.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-2-yl) dihydrogen phosphate is sourced from PubChem (CID 134587141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).